22573724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 20 21 14 11 12 13 10 14 41 26 50 51 7 8 9 27 10 28 29 11 30 31 12 32 33 13 34 35 36 37 38 39 40 15 16 17 18 42 19 43 20 44 20 45 22 23 24 46 25 47 26 48 26 49 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 10 4 7 13 34 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 3.287 7.8118 10.468 7.2194 2.5924 10.2092 8.9881 11.6081 9.2314 8.1591 11.8669 10.0974 8.4347 7.0458 6.1061 5.9324 5.34 4.9927 4.4003 4.2267 3.1133 3.8794 2.1736 3.7057 2 2.766 10.292 8.5823 9.4048 11.4132 12.2021 8.9266 8.6885 8.0835 12.4609 12.0618 10.6791 9.8342 8.4297 7.8204 6.7445 6.4074 5.4477 4.8851 3.9254 4.462 1.6987 4.1807 1.4174 2.0098 3.0673 -0.4891 0.2362 3.4782 1.8638 -4.4283 2.5123 1.6466 2.0035 4.3268 2.2058 2.9694 4.8268 3.1671 0.879 0.537 -0.4478 1.1798 -0.7899 0.8377 -0.1471 -1.4739 -2.1167 -1.8159 -3.1015 -2.8007 -3.4435 1.8978 1.1779 1.1875 1.4149 1.8257 4.8668 4.0274 1.5904 2.7916 3.558 5.0414 5.3882 3.7871 3.2509 2.2623 -0.8464 1.7903 -1.4004 1.2363 -1.9046 -1.4174 -3.5 -3.0128 -4.6404 -4.8268 3 8 8 8 8 8 8 8 8 8 8 8 8 10 15 15 16 17 18 19 21 21 22 23 24 25 4 16 17 18 19 20 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 464 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20004000000000000000000000000000000000003C608000058B000000014000001E04100000000D28C1D80430C183C00008880225525000820000240A100888990864C8086032A09591942108609600A8C9871888008E10040000000000002008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-aminophenyl)thio]-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-aminophenyl)sulfanyl-<I>N</I>-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-aminophenyl)thio]-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H25N3OS/c22-17-3-7-20(8-4-17)26-19-5-1-16(2-6-19)21(25)23-18-13-15-9-11-24(14-18)12-10-15/h1-8,15,18H,9-14,22H2,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CSUJGEOIUYNNLS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.17183360 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H25N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2CCC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2CCC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.17183360 26 1 0 1 0 0 0 0 1 -1